CID 136021012

87578-81-2

Structural Information

Molecular Formula
C6H5BrN4O
SMILES
CN1C2=C(C(=O)NC=N2)N=C1Br
InChI
InChI=1S/C6H5BrN4O/c1-11-4-3(10-6(11)7)5(12)9-2-8-4/h2H,1H3,(H,8,9,12)
InChIKey
TWMYCFXOHZLQGI-UHFFFAOYSA-N
Compound name
8-bromo-9-methyl-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

227.96468 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.97196 134.2
[M+Na]+ 250.95390 150.8
[M-H]- 226.95740 136.7
[M+NH4]+ 245.99850 153.8
[M+K]+ 266.92784 138.9
[M+H-H2O]+ 210.96194 133.6
[M+HCOO]- 272.96288 153.4
[M+CH3COO]- 286.97853 149.9
[M+Na-2H]- 248.93935 143.9
[M]+ 227.96413 154.8
[M]- 227.96523 154.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe